7-methyl-5,8-dihydro-2H-isoquinolin-1-one

C10H11NO — CID 134987076

IUPAC7-methyl-5,8-dihydro-2H-isoquinolin-1-one
SMILESCC1=CCc2cc[nH]c(=O)c2C1
InChIInChI=1S/C10H11NO/c1-7-2-3-8-4-5-11-10(12)9(8)6-7/h2,4-5H,3,6H2,1H3,(H,11,12)
InChIKeyBCLYNOIMLNIGDG-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.42
Rot. Bonds

About 7-methyl-5,8-dihydro-2H-isoquinolin-1-one

7-methyl-5,8-dihydro-2H-isoquinolin-1-one (PubChem CID 134987076) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 7-methyl-5,8-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-methyl-5,8-dihydro-2H-isoquinolin-1-one
PubChem CID134987076
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name7-methyl-5,8-dihydro-2H-isoquinolin-1-one
SMILESCC1=CCc2cc[nH]c(=O)c2C1
InChIInChI=1S/C10H11NO/c1-7-2-3-8-4-5-11-10(12)9(8)6-7/h2,4-5H,3,6H2,1H3,(H,11,12)
InChIKeyBCLYNOIMLNIGDG-UHFFFAOYSA-N
XLogP1.42
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5,8-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-methyl-5,8-dihydro-2H-isoquinolin-1-one (CID 134987076) is 7-methyl-5,8-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-methyl-5,8-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-methyl-5,8-dihydro-2H-isoquinolin-1-one is CC1=CCc2cc[nH]c(=O)c2C1.
What is the InChIKey of 7-methyl-5,8-dihydro-2H-isoquinolin-1-one?
The InChIKey is BCLYNOIMLNIGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-7-2-3-8-4-5-11-10(12)9(8)6-7/h2,4-5H,3,6H2,1H3,(H,11,12).
What are the key properties of 7-methyl-5,8-dihydro-2H-isoquinolin-1-one?
7-methyl-5,8-dihydro-2H-isoquinolin-1-one has a molecular weight of 161.20 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5,8-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 134987076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).